ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5999970

CCCN(CC(=O)N1CCCCC1c2nc(no2)c3ccc(cc3)Cl)C(=O)c4ccccc4C

Chemical ID:

5999970

Name [?]:

N-[[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]carbonylmethyl]-2-methyl-N-propyl-benzamide

SMILES [?]:

CCCN(CC(=O)N1CCCCC1c2nc(no2)c3ccc(cc3)Cl)C(=O)c4ccccc4C

InChi [?]:

InChI=1/C26H29ClN4O3/c1-3-15-30(26(33)21-9-5-4-8-18(21)2)17-23(32)31-16-7-6-10-22(31)25-28-24(29-34-25)19-11-13-20(27)14-12-19/h4-5,8-9,11-14,22H,3,6-7,10,15-17H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,34,2,31,30,11,10,32,29,12,20,24,21,23,3,9,5,33,19,22,28,13,6,16,14,26,25,15,17,4,8,7,27,18/E:(11,12)(13,14)/rA:34cCCCNCCONCCCCCCNCNOCCCCCCClCOCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s11;s8s12;s13;d14;s15;d16;s14s17;s16;s19;d20;s21;d22;d19s23;s22;s4;d26;s26;s28;d29;s30;d31;d28s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₉ClN₄O₃
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	13.585
Area:	712.717
Solvation:	-4.23293
Coulombic:	-48.2653

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	480.986
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	5.54
LogP (Chemaxon):	4.85

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value